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{
"id": "mp-753081",
"created_at": "2022-09-04T14:41:48.789301Z",
"structure_string": "Li3 Cu4 O4\n1.0\n-1.865031 4.195742 4.376274\n1.865031 -4.195742 4.376274\n1.865031 4.195742 -4.376274\nLi Cu O\n3 4 4\ndirect\n0.597994 0.858464 0.739529 Li\n0.873209 0.500000 0.373209 Li\n0.881065 0.141536 0.739529 Li\n0.249912 0.158313 0.091599 Cu\n0.570492 0.151961 0.418532 Cu\n0.933287 0.841687 0.091599 Cu\n0.266571 0.848039 0.418532 Cu\n0.553592 0.294294 0.259298 O\n0.942515 0.000000 0.942515 O\n0.564535 0.000000 0.564535 O\n0.965004 0.705706 0.259298 O\n",
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"volume": 136.98068287765923,
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"formula_full": "Li3 Cu4 O4",
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"spacegroup": 44
},
{
"id": "mp-753082",
"created_at": "2022-09-04T14:43:05.054045Z",
"structure_string": "Li1 Fe5 O5 F1\n1.0\n3.478303 -0.012316 -0.007225\n-1.749817 3.030772 0.000000\n0.030446 0.017577 13.123444\nLi Fe O F\n1 5 5 1\ndirect\n0.337669 0.668884 0.981612 Li\n0.324856 0.662478 0.307274 Fe\n0.327876 0.663989 0.653948 Fe\n0.668497 0.334299 0.480557 Fe\n0.666941 0.333520 0.157946 Fe\n0.672100 0.336100 0.802886 Fe\n0.336849 0.668474 0.479291 O\n0.343123 0.671611 0.820454 O\n0.338162 0.669131 0.139566 O\n0.655236 0.327668 0.317604 O\n0.658475 0.329288 0.642328 O\n0.670216 0.335158 0.979568 F\n",
"nsites": 12,
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"elements": [
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"O",
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"chemical_system": "F-Fe-Li-O",
"density": 4.632434553039091,
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"volume": 138.06467196400715,
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"formula_full": "Li1 Fe5 O5 F1",
"formula_reduced": "LiFe5O5F",
"formula_anonymous": "ABC5D5",
"energy": -87.50166463,
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"updated_at": "2021-11-28T01:35:54.135000Z",
"spacegroup": 187
},
{
"id": "mp-753083",
"created_at": "2022-09-04T14:43:06.043940Z",
"structure_string": "Li3 Fe4 O8\n1.0\n5.190678 0.000000 0.000000\n-0.002512 5.611411 0.000000\n-0.003638 -0.014973 6.606009\nLi Fe O\n3 4 8\ndirect\n0.496046 0.418740 0.123489 Li\n0.000160 0.581781 0.877223 Li\n0.495522 0.917146 0.376738 Li\n0.999478 0.081980 0.125181 Fe\n0.497947 0.417557 0.625699 Fe\n0.998137 0.583223 0.374738 Fe\n0.499134 0.914984 0.872057 Fe\n0.366711 0.072885 0.109124 O\n0.429467 0.087931 0.635374 O\n0.892808 0.404576 0.140483 O\n0.858683 0.472962 0.616856 O\n0.366351 0.567636 0.385369 O\n0.388822 0.588026 0.864409 O\n0.878693 0.897432 0.337114 O\n0.863482 0.911125 0.910183 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Fe",
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],
"chemical_system": "Fe-Li-O",
"density": 3.2120924544444502,
"density_atomic": 0.07795714582237284,
"volume": 192.4134066449514,
"volume_molar": 7.724937459513445,
"formula_full": "Li3 Fe4 O8",
"formula_reduced": "Li3(FeO2)4",
"formula_anonymous": "A3B4C8",
"energy": -104.98108541,
"energy_per_atom": -6.998739027333333,
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"updated_at": "2021-11-28T01:36:06.721000Z",
"spacegroup": 1
},
{
"id": "mp-753084",
"created_at": "2022-09-04T14:42:51.310928Z",
"structure_string": "Li3 Mn5 O10\n1.0\n5.259271 0.021450 0.005452\n-0.970676 5.071168 -0.069956\n-1.546832 -2.937651 6.991681\nLi Mn O\n3 5 10\ndirect\n0.217493 0.924125 0.423278 Li\n0.499999 0.499998 0.499998 Li\n0.782508 0.075874 0.576718 Li\n0.109908 0.698798 0.696304 Mn\n0.000001 0.500001 0.000008 Mn\n0.691589 0.876484 0.898415 Mn\n0.308406 0.123517 0.101590 Mn\n0.890095 0.301211 0.303698 Mn\n0.066722 0.077098 0.853768 O\n0.107128 0.313074 0.532962 O\n0.311627 0.723594 0.948929 O\n0.206696 0.475885 0.234593 O\n0.450658 0.856475 0.666138 O\n0.549342 0.143522 0.333859 O\n0.793308 0.524114 0.765409 O\n0.688372 0.276404 0.051070 O\n0.892870 0.686924 0.467033 O\n0.933279 0.922901 0.146231 O\n",
"nsites": 18,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.075406747998639,
"density_atomic": 0.09698377798185209,
"volume": 185.59804922600784,
"volume_molar": 6.209430984557934,
"formula_full": "Li3 Mn5 O10",
"formula_reduced": "Li3Mn5O10",
"formula_anonymous": "A3B5C10",
"energy": -137.60592817,
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"updated_at": "2021-11-28T01:35:53.851000Z",
"spacegroup": 2
},
{
"id": "mp-753086",
"created_at": "2022-09-04T14:45:58.757467Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n5.578762 0.000005 -0.000005\n0.000008 -0.000003 -7.967473\n0.000005 5.845472 0.000002\nLi Cr Si O\n4 4 4 16\ndirect\n0.249994 0.249999 0.250001 Li\n0.749994 0.749999 0.749993 Li\n0.749997 0.249995 0.249982 Li\n0.249997 0.749996 0.749974 Li\n0.500219 0.499962 0.500179 Cr\n0.999853 0.999945 0.500167 Cr\n0.000241 0.999937 0.999781 Cr\n0.499742 0.500158 0.999887 Cr\n0.500015 0.135439 0.750031 Si\n0.999988 0.635394 0.250021 Si\n0.999990 0.364575 0.750009 Si\n0.500017 0.864617 0.250042 Si\n0.755631 0.492427 0.750004 O\n0.255569 0.992379 0.250005 O\n0.255658 0.007573 0.749971 O\n0.755562 0.507617 0.249990 O\n0.244353 0.492424 0.749979 O\n0.744446 0.992382 0.249988 O\n0.744358 0.007576 0.749993 O\n0.244421 0.507617 0.250015 O\n0.499974 0.248899 0.984912 O\n0.999991 0.748860 0.484999 O\n0.499998 0.248862 0.515076 O\n0.000012 0.748843 0.015010 O\n0.999988 0.251122 0.515080 O\n0.499975 0.751164 0.015008 O\n0.000012 0.251114 0.984905 O\n0.500002 0.751124 0.484997 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
"Si",
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],
"chemical_system": "Cr-Li-O-Si",
"density": 3.860700491262987,
"density_atomic": 0.10776556552722759,
"volume": 259.8232548867907,
"volume_molar": 5.588186477320042,
"formula_full": "Li4 Cr4 Si4 O16",
"formula_reduced": "LiCrSiO4",
"formula_anonymous": "ABCD4",
"energy": -223.40727094,
"energy_per_atom": -7.978831104999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:18.548000Z",
"spacegroup": 74
},
{
"id": "mp-753087",
"created_at": "2022-09-04T14:41:36.339656Z",
"structure_string": "Li2 V2 P4 H4 O16\n1.0\n5.384611 0.000046 0.000055\n0.000069 7.966387 0.000013\n0.000080 0.000011 6.936096\nLi V P H O\n2 2 4 4 16\ndirect\n0.666539 0.500016 0.000013 Li\n0.833460 0.999995 0.500006 Li\n0.992130 0.999913 0.999997 V\n0.507853 0.500072 0.500023 V\n0.012749 0.654040 0.281715 P\n0.012731 0.345943 0.718298 P\n0.487264 0.154052 0.218298 P\n0.487264 0.845957 0.781707 P\n0.187385 0.212893 0.485571 H\n0.187375 0.787080 0.514434 H\n0.312618 0.287116 0.985569 H\n0.312615 0.712931 0.014434 H\n0.015269 0.213589 0.545218 O\n0.022912 0.746191 0.085545 O\n0.022895 0.253844 0.914477 O\n0.015293 0.786393 0.454798 O\n0.245277 0.455331 0.698716 O\n0.245296 0.544670 0.301261 O\n0.254712 0.044675 0.198708 O\n0.254722 0.955336 0.801250 O\n0.477079 0.246151 0.414483 O\n0.484721 0.286411 0.045209 O\n0.484714 0.713609 0.954786 O\n0.477111 0.753809 0.585551 O\n0.730025 0.051938 0.207503 O\n0.730023 0.948049 0.792465 O\n0.769974 0.448052 0.707499 O\n0.769994 0.551945 0.292467 O\n",
"nsites": 28,
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"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.788766506061463,
"density_atomic": 0.09410814256132571,
"volume": 297.53004615677924,
"volume_molar": 6.399170779590791,
"formula_full": "Li2 V2 P4 H4 O16",
"formula_reduced": "LiVP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -203.97172914,
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"updated_at": "2021-11-28T01:35:27.839000Z",
"spacegroup": 18
},
{
"id": "mp-753088",
"created_at": "2022-09-04T14:42:47.235739Z",
"structure_string": "Ce5 Gd2 O13\n1.0\n0.000000 -2.718241 -2.718241\n-2.718241 0.000000 -2.718241\n13.781923 13.781923 -11.063682\nCe Gd O\n5 2 13\ndirect\n0.428228 0.428228 0.284684 Ce\n0.856525 0.856525 0.569575 Ce\n0.142286 0.142286 0.426858 Ce\n0.570784 0.570784 0.712352 Ce\n0.284760 0.284760 0.854279 Ce\n0.716391 0.716391 0.149172 Gd\n0.998888 0.998888 0.996663 Gd\n0.750701 0.750701 0.252104 O\n0.393459 0.393459 0.180375 O\n0.031021 0.031021 0.093063 O\n0.821700 0.821700 0.465098 O\n0.107577 0.107577 0.322732 O\n0.464563 0.464563 0.393689 O\n0.535972 0.535972 0.607916 O\n0.893071 0.893071 0.679213 O\n0.178802 0.178802 0.536405 O\n0.963649 0.963649 0.890948 O\n0.607079 0.607079 0.821237 O\n0.250255 0.250255 0.750765 O\n0.325720 0.325720 0.977160 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.115875791880508,
"density_atomic": 0.07007404086887087,
"volume": 285.4123974015696,
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"formula_full": "Ce5 Gd2 O13",
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"energy": -199.85522811000004,
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"updated_at": "2021-11-28T01:35:51.123000Z",
"spacegroup": 160
},
{
"id": "mp-753089",
"created_at": "2022-09-04T14:41:08.064147Z",
"structure_string": "Li2 Cu4 F12\n1.0\n4.513553 2.515677 0.000000\n-4.513553 2.515677 0.000000\n0.000000 0.121875 8.919928\nLi Cu F\n2 4 12\ndirect\n0.006184 0.993816 0.750000 Li\n0.993816 0.006184 0.250000 Li\n0.334430 0.665963 0.500406 Cu\n0.334037 0.665570 0.999594 Cu\n0.665963 0.334430 0.000406 Cu\n0.665570 0.334037 0.499594 Cu\n0.005778 0.350466 0.383666 F\n0.006888 0.356355 0.880873 F\n0.341184 0.343271 0.116709 F\n0.656729 0.658816 0.383291 F\n0.356355 0.006888 0.380873 F\n0.350466 0.005778 0.883666 F\n0.649534 0.994222 0.116334 F\n0.643645 0.993112 0.619127 F\n0.343271 0.341184 0.616709 F\n0.658816 0.656729 0.883291 F\n0.993112 0.643645 0.119127 F\n0.994222 0.649534 0.616334 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.066371129132425,
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"volume": 202.56516876322533,
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"formula_full": "Li2 Cu4 F12",
"formula_reduced": "LiCu2F6",
"formula_anonymous": "AB2C6",
"energy": -80.32033589,
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"updated_at": "2021-11-28T01:35:13.697000Z",
"spacegroup": 15
},
{
"id": "mp-753090",
"created_at": "2022-09-04T14:42:58.126396Z",
"structure_string": "Li4 Cu4 F14\n1.0\n5.333766 0.000000 0.000000\n0.595040 6.418165 0.000000\n2.374749 2.420030 8.017689\nLi Cu F\n4 4 14\ndirect\n0.093151 0.411237 0.266307 Li\n0.544920 0.240875 0.358511 Li\n0.455080 0.759125 0.641489 Li\n0.906849 0.588763 0.733693 Li\n0.303766 0.006895 0.170855 Cu\n0.787567 0.790005 0.303660 Cu\n0.212433 0.209995 0.696340 Cu\n0.696234 0.993105 0.829145 Cu\n0.403725 0.280787 0.159770 F\n0.152375 0.732142 0.200753 F\n0.673762 0.908258 0.088074 F\n0.934519 0.085040 0.261308 F\n0.735317 0.501367 0.302492 F\n0.182435 0.299072 0.470846 F\n0.445287 0.888710 0.394614 F\n0.554713 0.111290 0.605386 F\n0.817565 0.700928 0.529154 F\n0.264683 0.498633 0.697508 F\n0.065481 0.914960 0.738692 F\n0.326238 0.091742 0.911926 F\n0.847625 0.267858 0.799247 F\n0.596275 0.719213 0.840230 F\n",
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"density": 3.314947708535189,
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"volume": 274.4694694398184,
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"formula_full": "Li4 Cu4 F14",
"formula_reduced": "Li2Cu2F7",
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"energy": -100.17712863,
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"updated_at": "2021-11-28T01:36:09.755000Z",
"spacegroup": 2
},
{
"id": "mp-753091",
"created_at": "2022-09-04T14:39:36.843516Z",
"structure_string": "Li4 V8 O12 F4\n1.0\n4.279388 6.779500 0.000000\n-4.279388 6.779500 0.000000\n0.000000 2.665622 5.395365\nLi V O F\n4 8 12 4\ndirect\n0.009172 0.249406 0.103604 Li\n0.739382 0.996418 0.391207 Li\n0.249406 0.009172 0.603604 Li\n0.996418 0.739382 0.891207 Li\n0.762747 0.224470 0.773466 V\n0.008493 0.501319 0.501750 V\n0.501319 0.008493 0.001750 V\n0.370170 0.375041 0.126195 V\n0.375041 0.370170 0.626195 V\n0.618630 0.633615 0.368238 V\n0.633615 0.618630 0.868238 V\n0.224470 0.762747 0.273466 V\n0.616505 0.139342 0.653631 O\n0.870241 0.379814 0.836931 O\n0.612296 0.144774 0.109811 O\n0.523660 0.485359 0.738564 O\n0.747923 0.716939 0.511778 O\n0.274771 0.253449 0.993769 O\n0.716939 0.747923 0.011778 O\n0.253449 0.274771 0.493769 O\n0.485359 0.523660 0.238564 O\n0.139342 0.616505 0.153631 O\n0.379814 0.870241 0.336931 O\n0.144774 0.612296 0.609811 O\n0.994536 0.000185 0.259358 F\n0.872150 0.379193 0.381700 F\n0.379193 0.872150 0.881700 F\n0.000185 0.994536 0.759358 F\n",
"nsites": 28,
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"elements": [
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"V",
"O",
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"formula_full": "Li4 V8 O12 F4",
"formula_reduced": "LiV2O3F",
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"energy": -221.261987,
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},
{
"id": "mp-753092",
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"structure_string": "Li4 Ni3 O3 F4\n1.0\n-1.471197 1.471197 14.530073\n1.471197 -1.471197 14.530073\n1.471197 1.471197 -14.530073\nLi Ni O F\n4 3 3 4\ndirect\n0.355064 0.355064 0.000000 Li\n0.644936 0.644936 0.000000 Li\n0.215830 0.215830 0.000000 Li\n0.784170 0.784170 0.000000 Li\n0.927847 0.927847 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.072153 0.072153 0.000000 Ni\n0.426771 0.426771 0.000000 O\n0.000000 0.000000 0.000000 O\n0.573229 0.573229 0.000000 O\n0.853260 0.853260 0.000000 F\n0.146740 0.146740 0.000000 F\n0.715368 0.715368 0.000000 F\n0.284633 0.284633 0.000000 F\n",
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],
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"formula_full": "Li4 Ni3 O3 F4",
"formula_reduced": "Li4Ni3O3F4",
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},
{
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"structure_string": "Li8 V4 O4 F12\n1.0\n-0.053315 4.222889 4.222877\n8.488248 -0.053565 -0.053574\n0.000012 4.296069 -4.296061\nLi V O F\n8 4 4 12\ndirect\n0.499997 0.000031 0.499999 Li\n0.000004 0.499969 0.999999 Li\n0.999996 0.000033 0.499999 Li\n0.500005 0.499968 0.999999 Li\n0.221298 0.126377 0.999999 Li\n0.721295 0.626344 0.499999 Li\n0.278703 0.373623 0.499999 Li\n0.778706 0.873656 0.999999 Li\n0.249997 0.750001 0.750000 V\n0.250002 0.749998 0.249998 V\n0.749993 0.249993 0.249996 V\n0.749993 0.250004 0.750027 V\n0.545361 0.244749 0.499998 O\n0.045424 0.744731 0.999999 O\n0.954640 0.255251 0.000000 O\n0.454577 0.755269 0.500000 O\n0.994883 0.245563 0.500000 F\n0.494923 0.745536 0.000001 F\n0.505118 0.254438 0.999998 F\n0.005078 0.754464 0.499998 F\n0.755625 0.012528 0.737725 F\n0.255626 0.512565 0.237699 F\n0.755625 0.012529 0.262273 F\n0.255625 0.512565 0.762300 F\n0.744376 0.487472 0.237726 F\n0.244376 0.987435 0.737699 F\n0.744377 0.487472 0.762273 F\n0.244376 0.987436 0.262300 F\n",
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"elements": [
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"F"
],
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"volume": 307.95931352642083,
"volume_molar": 6.6234797657467075,
"formula_full": "Li8 V4 O4 F12",
"formula_reduced": "Li2VOF3",
"formula_anonymous": "ABC2D3",
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"updated_at": "2021-11-28T01:36:44.087000Z",
"spacegroup": 12
}
]
}